Try beta.chemspider
4,4',4'',4'''-Methanetetrayltetrabenzonitrile
c1cc(ccc1C#N)C(c2ccc(cc2)C#N)(c3ccc(cc3)C#N)c4ccc(cc4)C#N
InChI=1S/C29H16N4/c30-17-21-1-9-25(10-2-21)29(26-11-3-22(18-31)4-12-26,27-13-5-23(19-32)6-14-27)28-15-7-24(20-33)8-16-28/h1-16H
HXZGMLINTVQVPX-UHFFFAOYSA-N
CSID:4415944, http://www.chemspider.com/Chemical-Structure.4415944.html (accessed 16:38, Jun 17, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 626.12 (Adapted Stein & Brown method) Melting Pt (deg C): 271.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.96E-014 (Modified Grain method) Subcooled liquid VP: 1.53E-011 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.04282 log Kow used: 5.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9967e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.73E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.825E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.22 (KowWin est) Log Kaw used: -11.952 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.172 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5914 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7283 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8269 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0531 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0250 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.04E-009 Pa (1.53E-011 mm Hg) Log Koa (Koawin est ): 17.172 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.47E+003 Octanol/air (Koa) model: 3.65E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.0340 E-12 cm3/molecule-sec Half-Life = 3.525 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 42.304 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.071E+008 Log Koc: 8.487 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.323 (BCF = 2104) log Kow used: 5.22 (estimated) Volatilization from Water: Henry LC: 2.73E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.398E+010 hours (1.832E+009 days) Half-Life from Model Lake : 4.797E+011 hours (1.999E+010 days) Removal In Wastewater Treatment: Total removal: 83.55 percent Total biodegradation: 0.72 percent Total sludge adsorption: 82.84 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00389 84.6 1000 Water 2.52 4.32e+003 1000 Soil 77.8 8.64e+003 1000 Sediment 19.7 3.89e+004 0 Persistence Time: 1e+004 hr
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